3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol

C16H25NO3S — CID 104522717

IUPAC3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol
SMILESCc1ccc(C(CN)C(O)C2CCCCS2(=O)=O)cc1C
InChIInChI=1S/C16H25NO3S/c1-11-6-7-13(9-12(11)2)14(10-17)16(18)15-5-3-4-8-21(15,19)20/h6-7,9,14-16,18H,3-5,8,10,17H2,1-2H3
InChIKeyLGGLNWGWIHGQSU-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.67
Rot. Bonds4

About 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol

3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol (PubChem CID 104522717) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol
PubChem CID104522717
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol
SMILESCc1ccc(C(CN)C(O)C2CCCCS2(=O)=O)cc1C
InChIInChI=1S/C16H25NO3S/c1-11-6-7-13(9-12(11)2)14(10-17)16(18)15-5-3-4-8-21(15,19)20/h6-7,9,14-16,18H,3-5,8,10,17H2,1-2H3
InChIKeyLGGLNWGWIHGQSU-UHFFFAOYSA-N
XLogP1.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
3-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)propan-1-ol
CID 65188524
4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol
CID 114459281
(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 107562253
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
(1,1-dioxothian-2-yl)-(4-propan-2-ylphenyl)methanol
CID 104521153
1-amino-2-(3,4-dimethylphenyl)-4-ethylhexan-3-ol
CID 65188522
2-(2,5-dimethylphenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 104519961
1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol
CID 115838262
3-amino-1-(3,5-dibromophenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 107981150
1-amino-2-(3,4-dimethylphenyl)-4,4-dimethylhexan-3-ol
CID 65189920
3-amino-1-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenyl)propan-1-ol
CID 65188783

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol?
The IUPAC name of 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol (CID 104522717) is 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol.
What is the SMILES notation for 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol?
The canonical SMILES for 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol is Cc1ccc(C(CN)C(O)C2CCCCS2(=O)=O)cc1C.
What is the InChIKey of 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol?
The InChIKey is LGGLNWGWIHGQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-11-6-7-13(9-12(11)2)14(10-17)16(18)15-5-3-4-8-21(15,19)20/h6-7,9,14-16,18H,3-5,8,10,17H2,1-2H3.
What are the key properties of 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol?
3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol has a molecular weight of 311.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol is sourced from PubChem (CID 104522717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).